[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate

C22H27N3O4 — CID 25095105

IUPAC[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate
SMILESCC(=O)OOCc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1
InChIInChI=1S/C22H27N3O4/c1-14(26)29-28-12-18-8-20-19(3-2-4-25(20)24-18)21(27)23-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-13H2,1H3,(H,23,27)
InChIKeyOOCQHOUCCFHWLN-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.28
Rot. Bonds6

About [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate

[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate (PubChem CID 25095105) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate.

Molecular Properties

Compound Name[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate
PubChem CID25095105
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate
SMILESCC(=O)OOCc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1
InChIInChI=1S/C22H27N3O4/c1-14(26)29-28-12-18-8-20-19(3-2-4-25(20)24-18)21(27)23-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-13H2,1H3,(H,23,27)
InChIKeyOOCQHOUCCFHWLN-UHFFFAOYSA-N
XLogP3.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-N-(1-adamantylmethyl)-2-N-methyl-2-N-pyridin-4-ylpyrazolo[1,5-a]pyridine-2,4-dicarboxamide
CID 25095107
ethyl 2-[[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridine-2-carbonyl]amino]acetate
CID 25096145
N-(1-adamantylmethyl)-2-(2-cyanoethenyl)pyrazolo[1,5-a]pyridine-4-carboxamide
CID 70840036
N-(1-adamantylmethyl)-2-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 25096398
4-N-(1-adamantylmethyl)-2-N-(1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyridine-2,4-dicarboxamide
CID 59539028
N-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[1,5-a]pyridine-4-carboxamide
CID 145490472
N-(1-adamantylmethyl)-2-methylsulfinylpyridine-3-carboxamide
CID 20670047
N-(1-adamantylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474036
1-[2-(methoxymethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]ethanone
CID 91422940
N-(1-adamantylmethyl)-3-(methoxymethyl)benzamide
CID 28538241
[4-(methanidylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl methanesulfonate;yttrium
CID 59538998
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate?
The IUPAC name of [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate (CID 25095105) is [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate.
What is the SMILES notation for [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate?
The canonical SMILES for [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate is CC(=O)OOCc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1.
What is the InChIKey of [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate?
The InChIKey is OOCQHOUCCFHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(26)29-28-12-18-8-20-19(3-2-4-25(20)24-18)21(27)23-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-13H2,1H3,(H,23,27).
What are the key properties of [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate?
[4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate has a molecular weight of 397.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethylcarbamoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl ethaneperoxoate is sourced from PubChem (CID 25095105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).